PBF Mrv0541 02241214032D 21 22 0 0 0 0 999 V2000 1.6103 0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 2.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 0.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0393 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -1.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -3.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 2.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 1 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > DB08371 > drugbank > [H][C@](N)(CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O > InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1 > InChIKey=TVIDEEHSOPHZBR-AWEZNQCLSA-N > 4 > 28.85480219793616 > 1 > 2 > 269.105193351 > 0 > C16H15NO3 > 1 > (2S)-2-amino-3-(4-benzoylphenyl)propanoic acid > 0.05 > 0.27439775164697205 > -3.79 > 269.2952 > 0 > 2 > 0 > 1.5924172844832603 > 9.205193063904193 > 80.39 > 75.69180000000003 > 5 > 1 > 4.40e-02 g/l > (2S)-2-amino-3-(4-benzoylphenyl)propanoic acid > 0 > DB08371 > experimental > PARA-(BENZOYL)-PHENYLALANINE $$$$